2-[2-(3-fluorophenyl)ethyl]-4-{3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 406795
• Molecular Formular: C33H35FN4O4
• Molecular Mass: 570.6538032
• Monoisotopic Mass: 570.26423384
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(c3cc(OC)ccc3)CC2)CCC1)CCc1cc(F)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CCc1cccc(c1)F
• InChI: InChI=1S/C33H35FN4O4/c1-42-27-10-3-9-26(21-27)35-16-18-36(19-17-35)31(39)24-7-5-14-37(22-24)29-12-4-11-28-30(29)33(41)38(32(28)40)15-13-23-6-2-8-25(34)20-23/h2-4,6,8-12,20-21,24H,5,7,13-19,22H2,1H3
• InChIKey: QXCFMGNKUMGSDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-fluorophenyl)ethyl]-4-{3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(3-fluorophenyl)ethyl]-4-{3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• Synonyms: 2-[2-(3-fluorophenyl)ethyl]-4-(3-{[4-(3-methoxyphenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.630601
• LogD (pH = 7.4): 4.6309705
• Log P: 4.6309752
• Molar Refractivity: 161.0794 cm^3
• Polarizability: 59.64326 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.33
• LOG S: -7.87
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 6